[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate

C34H48O6 — CID 171119685

IUPAC[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCC(=O)OCC/C(=C/OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O
InChIInChI=1S/C34H48O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)38-26-25-32(27-39-30(5)35)33(40-31(6)36)24-23-29(4)21-19-20-28(2)3/h8-9,11-12,14-15,20,23,27,33H,7,10,13,16-18,22,24-26H2,1-6H3/b9-8+,12-11+,15-14+,29-23+,32-27-
InChIKeyIEUQOOCFNPBHKO-UVOOFOQQSA-N
MW552.75 g/mol
LogP8.02
Rot. Bonds18

About [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate

[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate (PubChem CID 171119685) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate
PubChem CID171119685
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCC(=O)OCC/C(=C/OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O
InChIInChI=1S/C34H48O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)38-26-25-32(27-39-30(5)35)33(40-31(6)36)24-23-29(4)21-19-20-28(2)3/h8-9,11-12,14-15,20,23,27,33H,7,10,13,16-18,22,24-26H2,1-6H3/b9-8+,12-11+,15-14+,29-23+,32-27-
InChIKeyIEUQOOCFNPBHKO-UVOOFOQQSA-N
XLogP8.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 10941146
[4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate
CID 85324381
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552870
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579

Frequently Asked Questions

What is the IUPAC name of [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate?
The IUPAC name of [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate (CID 171119685) is [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate.
What is the SMILES notation for [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate?
The canonical SMILES for [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate is CC/C=C/C/C=C/C/C=C/CCCCC(=O)OCC/C(=C/OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O.
What is the InChIKey of [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate?
The InChIKey is IEUQOOCFNPBHKO-UVOOFOQQSA-N. The full InChI is InChI=1S/C34H48O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)38-26-25-32(27-39-30(5)35)33(40-31(6)36)24-23-29(4)21-19-20-28(2)3/h8-9,11-12,14-15,20,23,27,33H,7,10,13,16-18,22,24-26H2,1-6H3/b9-8+,12-11+,15-14+,29-23+,32-27-.
What are the key properties of [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate?
[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate has a molecular weight of 552.75 g/mol, XLogP of 8.02, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate is sourced from PubChem (CID 171119685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).